1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one

C14H18O3 — CID 64520541

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
SMILESCCC(=O)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18O3/c1-2-12(15)6-4-11-5-7-13-14(10-11)17-9-3-8-16-13/h5,7,10H,2-4,6,8-9H2,1H3
InChIKeyMHFSIGHNJRQONF-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.76
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one (PubChem CID 64520541) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
PubChem CID64520541
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
SMILESCCC(=O)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18O3/c1-2-12(15)6-4-11-5-7-13-14(10-11)17-9-3-8-16-13/h5,7,10H,2-4,6,8-9H2,1H3
InChIKeyMHFSIGHNJRQONF-UHFFFAOYSA-N
XLogP2.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropanamide
CID 53288864
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropanamide
CID 18121372
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
CID 113434087
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide
CID 86944078
3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86947567
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 7443094
(3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944059
N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944075
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid
CID 65063169

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one (CID 64520541) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one is CCC(=O)CCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one?
The InChIKey is MHFSIGHNJRQONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-12(15)6-4-11-5-7-13-14(10-11)17-9-3-8-16-13/h5,7,10H,2-4,6,8-9H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one has a molecular weight of 234.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one is sourced from PubChem (CID 64520541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).